1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea

C20H25N7O — CID 139548282

IUPAC1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
SMILESCN[C@H]1CN(c2ccc(C#N)nn2)C[C@@H]1NC(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C20H25N7O/c1-13(2)14-4-6-15(7-5-14)23-20(28)24-18-12-27(11-17(18)22-3)19-9-8-16(10-21)25-26-19/h4-9,13,17-18,22H,11-12H2,1-3H3,(H2,23,24,28)/t17-,18-/m0/s1
InChIKeyXFDSYRDTVBAYHI-ROUUACIJSA-N
MW379.47 g/mol
LogP2.07
Rot. Bonds5

About 1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea

1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 139548282) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
PubChem CID139548282
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
SMILESCN[C@H]1CN(c2ccc(C#N)nn2)C[C@@H]1NC(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C20H25N7O/c1-13(2)14-4-6-15(7-5-14)23-20(28)24-18-12-27(11-17(18)22-3)19-9-8-16(10-21)25-26-19/h4-9,13,17-18,22H,11-12H2,1-3H3,(H2,23,24,28)/t17-,18-/m0/s1
InChIKeyXFDSYRDTVBAYHI-ROUUACIJSA-N
XLogP2.07
TPSA105.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R,4S)-1-(6-cyanopyridazin-3-yl)-4-(dimethylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 139548283
1-[1-(6-cyanopyridazin-3-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 145425802
1-[(3S,4R)-1-(6-cyanopyridazin-3-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 139548160
N-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 139547772
1-[(3S)-1-(6-cyanopyridazin-3-yl)-4-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 139548157
1-[(7R)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 139548156
N-[(3R,4S)-4-(methylamino)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 158954964
N-[1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide;methanol
CID 145425836
N-[1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]formamide;N-methyl-4-propan-2-ylaniline
CID 145425981
(4-propan-2-ylphenyl) 4-(6-cyanopyridazin-3-yl)piperazine-1-carboxylate
CID 139547658
6-[3-oxo-4-[2-oxo-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 145425940
6-[(3R)-3-[[1-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 167119983

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea (CID 139548282) is 1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea is CN[C@H]1CN(c2ccc(C#N)nn2)C[C@@H]1NC(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is XFDSYRDTVBAYHI-ROUUACIJSA-N. The full InChI is InChI=1S/C20H25N7O/c1-13(2)14-4-6-15(7-5-14)23-20(28)24-18-12-27(11-17(18)22-3)19-9-8-16(10-21)25-26-19/h4-9,13,17-18,22H,11-12H2,1-3H3,(H2,23,24,28)/t17-,18-/m0/s1.
What are the key properties of 1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea?
1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 379.47 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 139548282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).